def setUp(self):
super().setUp()
driver = PyQuanteDriver(
atoms="H .0 .0 .0; H .0 .0 0.735",
units=UnitsType.ANGSTROM,
charge=0,
multiplicity=1,
basis=BasisType.BSTO3G,
)
self.driver_result = driver.run()
def test_lih_rohf(self):
"""lijh rohf test"""
driver = PyQuanteDriver(
atoms=self.lih,
units=UnitsType.ANGSTROM,
charge=0,
multiplicity=1,
basis=BasisType.BSTO3G,
method=MethodType.ROHF,
)
result = self._run_driver(driver)
self._assert_energy(result, "lih")
def test_oh_uhf(self):
"""oh uhf test"""
driver = PyQuanteDriver(
atoms=self.o_h,
units=UnitsType.ANGSTROM,
charge=0,
multiplicity=2,
basis=BasisType.BSTO3G,
method=MethodType.UHF,
)
result = self._run_driver(driver)
self._assert_energy(result, "oh")
def setUp(self):
super().setUp()
PyQuanteDriver(atoms=self.lih)